8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile

C16H11FN2O3S — CID 53125542

IUPAC8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
SMILESCOc1ccc(N2C=C(C#N)S(=O)(=O)c3c(F)cccc32)cc1
InChIInChI=1S/C16H11FN2O3S/c1-22-12-7-5-11(6-8-12)19-10-13(9-18)23(20,21)16-14(17)3-2-4-15(16)19/h2-8,10H,1H3
InChIKeyPFCWFZNVCLYXBV-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.12
Rot. Bonds2

About 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile

8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 53125542) has the molecular formula C16H11FN2O3S and a molecular weight of 330.34 g/mol. Its IUPAC name is 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID53125542
Molecular FormulaC16H11FN2O3S
Molecular Weight330.34 g/mol
Exact Mass330.05
IUPAC Name8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
SMILESCOc1ccc(N2C=C(C#N)S(=O)(=O)c3c(F)cccc32)cc1
InChIInChI=1S/C16H11FN2O3S/c1-22-12-7-5-11(6-8-12)19-10-13(9-18)23(20,21)16-14(17)3-2-4-15(16)19/h2-8,10H,1H3
InChIKeyPFCWFZNVCLYXBV-UHFFFAOYSA-N
XLogP3.12
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile (CID 53125542) is 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile is COc1ccc(N2C=C(C#N)S(=O)(=O)c3c(F)cccc32)cc1.
What is the InChIKey of 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is PFCWFZNVCLYXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O3S/c1-22-12-7-5-11(6-8-12)19-10-13(9-18)23(20,21)16-14(17)3-2-4-15(16)19/h2-8,10H,1H3.
What are the key properties of 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 330.34 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 53125542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).